phenyl N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]sulfanyl-3,5-difluorophenyl]carbamate

C26H26BrF2N3O3SSi — CID 142494818

About phenyl N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]sulfanyl-3,5-difluorophenyl]carbamate

phenyl N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]sulfanyl-3,5-difluorophenyl]carbamate (PubChem CID 142494818) has the molecular formula C26H26BrF2N3O3SSi and a molecular weight of 606.57 g/mol. Its IUPAC name is phenyl N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]sulfanyl-3,5-difluorophenyl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]sulfanyl-3,5-difluorophenyl]carbamate
• PubChem CID: 142494818
• Molecular Formula: C26H26BrF2N3O3SSi
• Molecular Weight: 606.57 g/mol
• Exact Mass: 605.06
• IUPAC Name: phenyl N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]sulfanyl-3,5-difluorophenyl]carbamate
• SMILES: C[Si](C)(C)CCOCn1cc(Br)c2c(Sc3c(F)cc(NC(=O)Oc4ccccc4)cc3F)ccnc21
• InChI: InChI=1S/C26H26BrF2N3O3SSi/c1-37(2,3)12-11-34-16-32-15-19(27)23-22(9-10-30-25(23)32)36-24-20(28)13-17(14-21(24)29)31-26(33)35-18-7-5-4-6-8-18/h4-10,13-15H,11-12,16H2,1-3H3,(H,31,33)
• InChIKey: JCTLPGDUEYTPGH-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.57
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]sulfanyl-3,5-difluorophenyl]carbamate?

The IUPAC name of phenyl N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]sulfanyl-3,5-difluorophenyl]carbamate (CID 142494818) is phenyl N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]sulfanyl-3,5-difluorophenyl]carbamate.

What is the SMILES notation for phenyl N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]sulfanyl-3,5-difluorophenyl]carbamate?

The canonical SMILES for phenyl N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]sulfanyl-3,5-difluorophenyl]carbamate is C[Si](C)(C)CCOCn1cc(Br)c2c(Sc3c(F)cc(NC(=O)Oc4ccccc4)cc3F)ccnc21.

What is the InChIKey of phenyl N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]sulfanyl-3,5-difluorophenyl]carbamate?

The InChIKey is JCTLPGDUEYTPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrF2N3O3SSi/c1-37(2,3)12-11-34-16-32-15-19(27)23-22(9-10-30-25(23)32)36-24-20(28)13-17(14-21(24)29)31-26(33)35-18-7-5-4-6-8-18/h4-10,13-15H,11-12,16H2,1-3H3,(H,31,33).

What are the key properties of phenyl N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]sulfanyl-3,5-difluorophenyl]carbamate?

phenyl N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]sulfanyl-3,5-difluorophenyl]carbamate has a molecular weight of 606.57 g/mol, XLogP of 8.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]sulfanyl-3,5-difluorophenyl]carbamate is sourced from PubChem (CID 142494818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).